[Pw_forum] how to do fixed volume optimization

[Kun Yin]

I see. Thanks for giving the answer, Paolo. I hope this easy-to-implement functionality, doing 'vc-relax' at constant volume, will be done by some enthusiastic guy, since it is very useful in some research such as the study of high-pressure materials.

------------------				 
Kun Yin
2010-05-31


Kun Yin wrote:

> I want to optimize the both the cell parameters and atomic 
> positions  while keeping the symmetry and volume constant. 
> I don't know if QE has the options in input to do this easily.

short answer: no. It should be relatively easy to implement but
it has never been done, to the best of my knowledge. You can
use 'vc-relax' at costant pressure, though, and vary the
pressure, if I remember correctly

P.
-- 
Paolo Giannozzi, Democritos and University of Udine, Italy
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